I'm sorry, I have already solved the problem<br><br><br><br><br><br><div class="gmail_quote">2011/2/26 Yurii Vlasov <span dir="ltr"><<a href="mailto:vlasov.yura@gmail.com">vlasov.yura@gmail.com</a>></span><br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
Dear Molpro community,<br>I've faced a problem when calculating the triplet states of porphin. I've tried different possibilities (when 2 electrons from homo and homo-1 go to the first 4 virtual orbitals). But for all cases i get : <br>

 1) Number of states:        1<br>     Number of CSFs:          0   (0 determinants, 1 intermediate states)<br>,or <br>2) Number of states:        1<br>
    Number of CSFs:          0   (0 determinants, 0 intermediate states)<br>
<br>Could anyone help me to creat input that will allow to calcxulate ANY triplet state for this molecule. <br>I attached the input for calculating the ground state energy.<br><br>Thank you in advance, Yurii<br><br>__________________<br>

memory,50,m<br>!set geometry parameters<br>symmetry,X,Y,Z<br>geometry={angstrom<br>H1,,      1.100886617         0.000000000         0.000000000<br>H2,,     -1.100886617         0.000000000         0.000000000<br>N1,,      0.000000000        -2.034073735         0.000000000<br>

N2,,      0.000000000         2.034073735         0.000000000<br>N3,,      2.113013996         0.000000000         0.000000000<br>N4,,     -2.113013996         0.000000000         0.000000000<br>C1,,     -2.890348555        -1.128832192         0.000000000<br>

C2,,      2.890348555         1.128832192         0.000000000<br>C3,,      2.890348555        -1.128832192         0.000000000<br>C4,,     -2.890348555         1.128832192         0.000000000<br>C5,,     -4.252696442        -0.684788602         0.000000000<br>

C6,,      4.252696442         0.684788602         0.000000000<br>C7,,      4.252696442        -0.684788602         0.000000000<br>C8,,     -4.252696442         0.684788602         0.000000000<br>H3,,     -5.107622546        -1.342333084         0.000000000<br>

H4,,      5.107622546         1.342333084         0.000000000<br>H5,,      5.107622546        -1.342333084         0.000000000<br>H6,,     -5.107622546         1.342333084         0.000000000<br>C9,,     -1.084956260        -2.855029829         0.000000000<br>

C10,,      1.084956260         2.855029829         0.000000000<br>C11,,      1.084956260        -2.855029829         0.000000000<br>C12,,     -1.084956260         2.855029829         0.000000000<br>C13,,     -0.676988232        -4.255230713         0.000000000<br>

C14,,      0.676988232         4.255230713         0.000000000<br>C15,,      0.676988232        -4.255230713         0.000000000<br>C16,,     -0.676988232         4.255230713         0.000000000<br>H7,,     -1.345981909        -5.102821063         0.000000000<br>

H8,,      1.345981909         5.102821063         0.000000000<br>H9,,      1.345981909        -5.102821063         0.000000000<br>H10,,     -1.345981909         5.102821063         0.000000000<br>C17,,     -2.418895338        -2.437988828         0.000000000<br>

C18,,      2.418895338         2.437988828         0.000000000<br>C19,,      2.418895338        -2.437988828         0.000000000<br>C20,,     -2.418895338         2.437988828         0.000000000<br>H11,,     -3.175600850        -3.213028633         0.000000000<br>

H12,,      3.175600850         3.213028633         0.000000000<br>H13,,      3.175600850        -3.213028633         0.000000000<br>H14,,     -3.175600850         3.213028633         0.000000000<br>}     <br><br>basis=6-31G                                 <br>

<br>{rhf;occ,20,17,17,14,5,3,3,2;wf,162,1,0}                      !rhf for singlet state<br><br>{multi;occ,20,17,17,14,5,3,3,2;closed,20,17,17,14,,,,;wf,162,1,0}<br><br>
</blockquote></div><br>